[1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

C25H36ClN3O6S — CID 67346038

IUPAC[1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(CO)N1CCN(C(=O)OC2(C3COCC(C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C25H36ClN3O6S/c1-24(2,17-30)28-13-11-27(12-14-28)23(31)35-25(9-10-25)22-16-34-15-21(18-3-4-18)29(22)36(32,33)20-7-5-19(26)6-8-20/h5-8,18,21-22,30H,3-4,9-17H2,1-2H3
InChIKeyMVDTZERXGMVEJL-UHFFFAOYSA-N
MW542.10 g/mol
LogP2.57
Rot. Bonds7

About [1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

[1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (PubChem CID 67346038) has the molecular formula C25H36ClN3O6S and a molecular weight of 542.10 g/mol. Its IUPAC name is [1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
PubChem CID67346038
Molecular FormulaC25H36ClN3O6S
Molecular Weight542.10 g/mol
Exact Mass541.20
IUPAC Name[1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(CO)N1CCN(C(=O)OC2(C3COCC(C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C25H36ClN3O6S/c1-24(2,17-30)28-13-11-27(12-14-28)23(31)35-25(9-10-25)22-16-34-15-21(18-3-4-18)29(22)36(32,33)20-7-5-19(26)6-8-20/h5-8,18,21-22,30H,3-4,9-17H2,1-2H3
InChIKeyMVDTZERXGMVEJL-UHFFFAOYSA-N
XLogP2.57
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
CID 11526349
2-[1-[(4S,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropyl-4-hydroxypiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
CID 58584490
[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 58850291
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 4-hydroxypiperidine-1-carboxylate
CID 11562172
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-carbamoylpiperidine-1-carboxylate
CID 11497376
1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone
CID 58602865
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 11519671
[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 59389227
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 52946733
[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 58602854
[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
CID 67347023
tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid
CID 160614118

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of [1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (CID 67346038) is [1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for [1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for [1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is CC(C)(CO)N1CCN(C(=O)OC2(C3COCC(C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of [1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The InChIKey is MVDTZERXGMVEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O6S/c1-24(2,17-30)28-13-11-27(12-14-28)23(31)35-25(9-10-25)22-16-34-15-21(18-3-4-18)29(22)36(32,33)20-7-5-19(26)6-8-20/h5-8,18,21-22,30H,3-4,9-17H2,1-2H3.
What are the key properties of [1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
[1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate has a molecular weight of 542.10 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67346038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).